GENERAL INFO

Title: Se_15_P_1_15_F_1_P_1_15_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487835
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10FN2Se
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 H10 1.088374
C1 H9 1.088469
C1 N2 1.472060
C1 H8 1.086843
N2 H11 1.015694
N2 Se3 1.740515
Se3 F4 1.737741
Se3 N5 1.741891
N5 C6 1.461258
N5 C7 1.469461
C6 H12 1.088181
C6 H13 1.091327
C6 H14 1.088045
C7 H16 1.090362
C7 H17 1.090996
C7 H15 1.087935

Total SCF energy

Value Units
Total Energy -2729.15885337 Eh
Nuclear Repulsion 643.81892227 Eh
Electronic Energy -3372.97777564 Eh
One Electron Energy -5054.73801611 Eh
Two Electron Energy 1681.76024046 Eh
Potential Energy -5454.18557096 Eh
Kinetic Energy 2725.02671759 Eh
Virial Ratio 2.00151637

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.38207 5.36127 -0.02081
y 10.70491 -9.98779 0.71712
z -5.96723 5.26758 -0.69965
μ [Debye] 2.54713

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2729.15885337 Eh
Dispersion correction -0.00824898 Eh
Final Single Point Energy -2729.12999045 Eh
Nuclear Repulsion 643.81892227 Eh

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